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dc.contributor.author
Kletskov, Alexey V.
dc.contributor.author
Gil, Diego Mauricio
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dc.contributor.author
Frontera, Antonio
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dc.contributor.author
Zaytsev, Vladimir P.
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Merkulova, Natalia L.
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Beltsova, Ksenia R.
dc.contributor.author
Sinelshchikova, Anna A.
dc.contributor.author
Grigoriev, Mikhail S.
dc.contributor.author
Grudova, Mariya V.
dc.contributor.author
Zubkov, Fedor I.
dc.date.available
2021-10-12T20:52:15Z
dc.date.issued
2020-05
dc.identifier.citation
Kletskov, Alexey V.; Gil, Diego Mauricio; Frontera, Antonio; Zaytsev, Vladimir P.; Merkulova, Natalia L.; et al.; Intramolecular sp2-sp3 disequalization of chemically identical sulfonamide nitrogen atoms: single crystal X-Ray diffraction characterization, hirshfeld surface analysis and DFT calculations of N-substituted hexahydro-1,3,5-triazines; MDPI; Crystals; 10; 5; 5-2020; 1-14; 369
dc.identifier.issn
2073-4352
dc.identifier.uri
http://hdl.handle.net/11336/143345
dc.description.abstract
In this manuscript, the synthesis and single crystal X-ray diffraction characterization of four N-substituted 1,3,5-triazinanes are reported along with a detailed analysis of the noncovalent interactions observed in the solid state architecture to these compounds, focusing on C–H···π and C–H···O H-bonding interactions. These noncovalent contacts have been characterized energetically by using DFT calculations and also by Hirshfeld surface analysis. In addition, the supramolecular assemblies have been characterized using the quantum theory of “atoms-in-molecules” (QTAIM) and molecular electrostatic potential (MEP) calculations. The XRD analysis revealed a never before observed feature of the crystalline structure of some molecules: symmetrically substituted 1,3,5-triazacyclohexanes possess two chemically identical sulfonamide nitrogen atoms in different sp2 and sp3-hybridizations.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
MDPI
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
TRIAZINANE
dc.subject
1,3,5-TRIAZACYCLOHEXANE
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HIRSHFELD SURFACE ANALYSIS
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DFT STUDY
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H-BONDING
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SULFONAMIDES
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HYBRIDIZATION OF A NITROGEN ATOM IN SULFONAMIDES
dc.subject.classification
Química Orgánica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Intramolecular sp2-sp3 disequalization of chemically identical sulfonamide nitrogen atoms: single crystal X-Ray diffraction characterization, hirshfeld surface analysis and DFT calculations of N-substituted hexahydro-1,3,5-triazines
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-07-01T13:53:11Z
dc.identifier.eissn
2073-4352
dc.journal.volume
10
dc.journal.number
5
dc.journal.pagination
1-14; 369
dc.journal.pais
Suiza
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dc.journal.ciudad
Lausana
dc.description.fil
Fil: Kletskov, Alexey V.. University of Russia; Rusia
dc.description.fil
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina
dc.description.fil
Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
dc.description.fil
Fil: Zaytsev, Vladimir P.. University of Russia; Rusia
dc.description.fil
Fil: Merkulova, Natalia L.. University of Russia; Rusia
dc.description.fil
Fil: Beltsova, Ksenia R.. University of Russia; Rusia
dc.description.fil
Fil: Sinelshchikova, Anna A.. University of Russia; Rusia
dc.description.fil
Fil: Grigoriev, Mikhail S.. University of Russia; Rusia
dc.description.fil
Fil: Grudova, Mariya V.. University of Russia; Rusia
dc.description.fil
Fil: Zubkov, Fedor I.. University of Russia; Rusia
dc.journal.title
Crystals
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.3390/cryst10050369
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2073-4352/10/5/369
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